Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the O-O bond formation of water splitting reaction

International Journal of Quantum Chemistry

Volumn 112, Issue 1, 2012, Pages 121-135

  Saito, Toru ^a   Shoji, Mitsuo ^a   Kanda, Keita ^a   Isobe, Hiroshi ^a   Yamanaka, Shusuke ^a   Kitagawa, Yasutaka ^a   Yamada, Satoru ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

cluster structure; correlation diagram; electron pair transfer; O O bond formation; symmetry breaking

Indexed keywords

BOND FORMATION; CLUSTER STRUCTURE; CORRELATION DIAGRAM; ELECTRON-PAIR; SYMMETRY BREAKING;

BOND STRENGTH (CHEMICAL); CALCIUM; ELECTRONIC STRUCTURE; ELECTRONS; FREE RADICAL REACTIONS; FREE RADICALS; MANGANESE; METHANE; MOLECULAR ORBITALS; MOLECULAR OXYGEN; OXIDES;

MANGANESE OXIDE;

EID: 80855132585     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23255     Document Type: Conference Paper

References (73)

1. Nelson, D. L.,;, Cox, M. M., Lehninger Principles of Biochemistry, 5th ed.; Palgrave Macmillan: New York, 2008.
2. Solomon, E. I.,;, Brunold, T. C.,;, Davis, M. I.,;, Kemsley, J. N.,;, Lee, S. K.,;, Lehnert, N.,;, Neese, F.,;, Skulan, A. J.,;, Yang, Y. S.,; Zhou, J Chem Rev 2000, 100, 235.
3. Shoji, M.,;, Nishiyama, Y.,;, Maruno, Y.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2004, 100, 887.
4. Saito, T.,;, Shoji, M.,;, Isobe, H.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Yamada, S.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2010, 110, 2955.
5. Armstrong, W. H.,;, Lippard, S. J., J Am Chem Soc 1983, 105, 4837.
6. Lippard, S. J., Angew Chem Int Ed 1988, 27, 344.
7. Fox, B. B.,;, Froland, W. A.,;, Dege, L. E.,;, Lipscomb, J. D., J Biol Chem 1989, 264, 10023.
8. Feig, A. L.,;, Lippard, S. J., Chem Rev 1994, 94, 759.
9. Lipscomb, J. D., Annu Rev Microbiol 1994, 48, 371.
10. Wallar, B. J.,;, Lipscomb, J. D., Chem Rev 1996, 96, 2625.
11. Yachandra, V. K.,;, Sauer, K.,;, Klein, M. P., Chem Rev 1996, 96, 2927.
12. Dismukes, G. C., Chem Rev 1996, 96, 2909.
13. Ruttinger, W.,;, Dismukes, G. C., Chem Rev 1997, 97, 1.
14. Stubbe, J.,;, van der Donk, W. A., Chem Rev 1998, 98, 705.
15. Yagi, M.,;, Kaneko, M., Chem Rev 2001, 101, 21.
16. Aebersold, R.,;, Goodlett, D. R., Chem Rev 2001, 101, 269.
17. Barber, J., Quart Rev Biophys 2003, 36, 71.
18. Wu, A. J.,;, Renner-Hahn, J. E.,;, Pecoraro, V. L., Chem Rev 2004, 104, 903.
19. Vincent, J. B.,;, Folting, K.,;, Huffman, J. C.,;, Christou, J., Inorg Chem 1986, 25, 966.
20. Pecoraro, V. L.,;, Baldwin, M. J.,;, Caudle, M. T.,;, Hsieh, W.-Y.,;, Law, N. A., Pure Appl Chem 1998, 70, 925.
21. Iwata, S.,;, Barber, J., Curr Opin Struct Biol 2004, 14, 447.
22. Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Kawakami, T.,;:, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2005, 105, 628.
23. Shoji, M.,;, Koizumi, K.,;, Taniguchi, T.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2007, 107, 116.
24. Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2007, 107, 609.
25. Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Okumura, M.,;, Yamaguchi, K.,;, Ohki, Y.,;, Sunada, Y.,;, Honda, M.,;, Tatsumi, K., Int J Quant Chem 2006, 106, 3288.
26. Yamaguchi, K.,;, Shoji, M.,;, Saito, T.,;, Isobe, H.,;:, Nishihara, S.,;, Koizumi, K.,;, Yamada, S.,;, Kawakami, T.,;, Kitagawa, Y.,;, Yamanaka, S.,;:, Okumura, M.,; Int J Quant Chem 2010, 110, 3101.
27. Ferreira, K. N.,;, Iversion, T. M.,;, Maghlaoui, K.,;, Barber, J.,;, Iwata, S., Science 2004, 303, 1831.
28. Yano, J.,;, Kern, J.,;, Sauer, K.,;, Latimer, M. J.,;, Prushkar, Y.,;, Biesiadka, J.,;, Loll, B.,;, Saenger, W.,;, Messinger, J.,;, Zouni, A.,;, Yachandra, V. K., Science 2006, 314, 821.
29. Loll, B.,;, Kern, J.,;, Saenger, W.,;, Zouni, A.,;, Biesiadka, J., Nature 2005, 438, 1040.
30. Dau, H.,;, Grundmeier, A.,;, Loja, P.,;, Haumann, M., Phil Trans Roy Soc 2008, B363, 1237.
31. Isobe, H.,;, Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Yamanaka, S.,;, Kuramitsu, S.,;, Yamaguchi, K., Polyhedron 2005, 24, 2767.
32. Yamaguchi, K.,;, Yamanaka, S.,;, Isobe, H.,;, Shoji, M.,;, Koizumi, K.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M., Polyhedron 2007, 26, 2216.
33. Umena, Y.,;, Kawakami, K.,;, Shen, J.-R.,;, Kamiya, N., Nature 2011, 473, 55.
34. Yamaguchi, K.,;, Takahara, Y.,;, Fueno, T., In Applied Quantum Chemistry;, Smith, V. H., Schaefer, H. F., III,;, Morokuma, K., Eds.; D. Reidel: Boston, MA, 1986; p 155.
35. Yamanaka, S.,;, Yamaguchi, K., Bull Chem Soc Jpn 2004, 77, 1269.
36. Yamanaka, S.,;, Takada, R.,;, Kawakami, T.,;, Nakano, S.,;, Yamaki, D.,;, Yamada, S.,;, Nakata, K.,;, Sakuma, T.,;, Takada, T.,;, Yamaguchi, K., Int J Quant Chem 2003, 95, 512.
37. Yamaguchi, K., Chem Phys Lett 1975, 35, 288.
38. Yamaguchi, K., Chem Phys Lett 1975, 33, 330.
39. Yamaguchi, K., Chem Phys Lett 1979, 66, 395.
40. Shoji, M.,;, Saito, T.,;, Kanda K.,;, Kitagawa, Y.,;, Yamanaka. S.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem (submitted for publication).
41. Soda, T.,;, Kitagawa, Y.,;, Onishi, T.,;, Takano, Y.,;, Shigeta, Y.,;, Nagao, H.,;, Yoshioka, Y.,;, Yamaguchi, K., Chem Phys Lett 2000, 319, 223.
42. Nagao, H.,;, Nishino, M.,;, Shigeta, Y.,;, Soda, T.,;, Kitagawa, Y.,;, Onishi, T.,;, Yoshioka, Y.,;, Yamaguchi, K., Coord Chem Rev 2000, 198, 265.
43. Isobe, H.,;, Soda, T.,;, Kitagawa, Y.,;, Takano, Y.,;, Kawakami, T.,;, Yoshioka, Y.,;, Yamaguchi, K., Int J Quant Chem 2001, 85, 34.
44. (a), Saito, T.,;, Yasuda, N.,;, Nishihara, S.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Chem Phys Lett 2011, 505, 11
45. (b), Saito, T.,;, Kataoka, Y.,;, Nakanishi, Y.,;, Matsui, T.,;, Kitagawa, Y.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Chem Phys 2010, 368, 1
46. (c), Saito, T.,;, Nishihara, S.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Kawakami, T.,;, Yamada, S.,;, Isobe, H.,;, Okumura, M.,;, Yamaguchi, K., Theor Chem Acc (in press); doi:10.1007/s00214-011-0914-z
47. (d), Saito, T.,;, Nishihara, S.,;, Yamanaka, S.,;, Kitagawa, Y.,;, Kawakami, T.,;, Yamada, S.,;, Isobe, H.,;, Okumura, M.,;, Yamaguchi, K., Theor Chem Acc (in press); doi: 10.1007/s00214-011-941-9.
48. Becke, A. D., J Chem Phys 1993, 98, 5648.
49. Weigend, F.,;, Ahlrichs, R., Phys Chem Chem Phys 2005, 7, 3297.
50. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, Jr., J. A.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, N. J.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, Ö.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J., Gaussian 09, Revision B. 01, Gaussian, Inc.: Wallingford, CT, 2009.
51. Saito, T.,;, Yamanaka, S.,;, Kanda, K.,;, Shigeta, Y.,;, Takano, Y.,;, Umena, Y.,;, Kawakami, K.,;, Shen, J.-R.,;, Kamiya, N.,;, Okumura, M.,;, Shoji, M.,;, Yoshioka, Y.,;, Yamaguchi, K., Int J Quant Chem (submitted for publication).
52. Su, J. H.,; Messinger, Appl Magn Reson 2010, 37. 123.
53. Zein, S.,;, Kubik, L. V.,;, Yano, J.,;, Kern, J.,;, Zouni, A.,;, Yachandra, V. K.,;, Lubitz, W.,;, Neese, F.,;, Messinger, J., Phil Trans Roy Soc 2008, B363, 1167.
54. Kanda, K.,;, Yamanaka, S.,;, Saito, T.,;, Umena, Y.,;, Kawakami, K., Shen, J.-R.,;, Kamiya, N.,;, Okumura, M.,;, Nakamura, H.,;, Yamaguchi, K., Chem Phys Lett 2011, 506, 98.
55. Naruta, Y.,;, Sasayama, M.,;, Ichihara, K., J Mol Catal A 1997, 117, 115.
56. Siegbahn, P. E. M., Inorg Chem 2000, 39, 2923.
57. Siegbahn, P. E. M., Chem Eur J 2006, 12, 9217.
58. Siegbahn, P. E. M., J Biol Inorg Chem 2006, 11, 695.
59. Limberg, J.,;, Szalai, V. A.,;, Brudvig, G. W., J Chem Soc, Dalton Trans 1999, 1353.
60. Vrettos, J. S.,;, Limburg, J.,;, Brudvig, G. W., Biochim Biophys Acta 2001, 1503, 229.
61. Brudvig, G. W., Phil Trans Roy Soc 2008, B363, 1211.
62. Sproviero, E. M.,;, Gascon, J. A.,;, McEvoy, J. P.,;, Brudvig, G. W.,;, Vatista, V. S., J Am Chem Soc 2008, 130, 3428.
63. Lewis, N. S.,;, Nocera, D. G., Proc Natl Acad Sci USA 2006, 103, 15729.
64. Yamanaka, S.,;, Saito, T.,;, Kanda, K.,;, Umena, Y.,:, Kawakami, K.,;, Shen, J.-R.,;, Kamiya, N.,;, Okumura, M.,;, Nakamura, H.,;, Yamaguchi, K., Chem Phys Lett (submitted for publication).
65. Beinert, H.,;, Holm, R. H.,;, Munck, E., Science 1997, 277, 653.
66. Volbeda, A.,;, Charon, M.-H.,;, Piras, C.,;, Hatchikian, E. C.,;, Frey, M.,;, Frotecilla-Camps, J. C., Nature 1995, 373, 580.
67. Peters, J. W.,;, Lanzilotta, W. N.,;, Lemon, B. J.,;, Seefeldt, L. C., Science, 1998, 282, 1853.
68. Kitagwa, Y.,;, Shoji, M.,;, Saito, T.,;, Nakanishi Y.,;, Koizumi, K.,;, Kawakami, T.,;, Okumura, M.,;, Yamaguchi, K., Int J Quant Chem 2008, 108, 2881.
69. Miyaura, N.,;, Suzuki, A., Chem Rev 1995, 95, 2457.
70. Negishi, E.,; Acc Chem Res 1982, 15, 340.
71. Tokura, Y.,;, Nagaosa, N., Science 2000, 288, 462.
72. Tokura, Y., Phys Today 2003, 56, 50.
73. Kanan M. W.,;, Nocera, D. G., Science 2008, 321, 1072.